[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone

C18H20FN3O2 — CID 97249412

IUPAC[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESCc1n[nH]c(C)c1[C@H]1CCCN1C(=O)[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C18H20FN3O2/c1-10-17(11(2)21-20-10)14-4-3-7-22(14)18(23)16-9-12-8-13(19)5-6-15(12)24-16/h5-6,8,14,16H,3-4,7,9H2,1-2H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyILHVOOFMCSPSNW-ZBFHGGJFSA-N
MW329.38 g/mol
LogP2.83
Rot. Bonds2

About [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone

[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 97249412) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID97249412
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESCc1n[nH]c(C)c1[C@H]1CCCN1C(=O)[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C18H20FN3O2/c1-10-17(11(2)21-20-10)14-4-3-7-22(14)18(23)16-9-12-8-13(19)5-6-15(12)24-16/h5-6,8,14,16H,3-4,7,9H2,1-2H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyILHVOOFMCSPSNW-ZBFHGGJFSA-N
XLogP2.83
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 97249412) is [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone is Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)[C@@H]1Cc2cc(F)ccc2O1.
What is the InChIKey of [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is ILHVOOFMCSPSNW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-10-17(11(2)21-20-10)14-4-3-7-22(14)18(23)16-9-12-8-13(19)5-6-15(12)24-16/h5-6,8,14,16H,3-4,7,9H2,1-2H3,(H,20,21)/t14-,16+/m1/s1.
What are the key properties of [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone?
[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 329.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 97249412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).